GENERAL INFO

Title: 000017256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -731.450618496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 0.4251 -0.0001 0.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1737 -93.9175 -119.2342 0.6924 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -731.450600745 Eh
Zero-point correction 0.265284 Eh
Thermal correction to Energy 0.279051 Eh
Thermal correction to Enthalpy 0.279995 Eh
Thermal correction to Gibbs Free Energy 0.223578 Eh
Sum of electronic and zero-point Energies -731.185316 Eh
Sum of electronic and thermal Energies -731.171550 Eh
Sum of electronic and thermal Enthalpies -731.170606 Eh
Sum of electronic and thermal Free Energies -731.227023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 0.4240 0.0001 0.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1535 -93.9838 -119.2337 -0.7052 -0.0001 -0.0005

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